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NCID-ZINC01561555

 MMsINC code: MMs02223669
Type: Neutral
Formula: C9H14N2O5
SMILES:   O=C1NC(C(OCC)=O)C(N1)C(OCC)=O
InChI:   InChI=1/C9H14N2O5/c1-3-15-7(12)5-6(8(13)16-4-2)11-9(14)10-5/h5-6H,3-4H2,1-2H3,(H2,10,11,14)/t5-,6+

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Potential Energy
Epot(MMFF94)=32.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: -1.22393  SlogP: -0.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105266  Sterimol/B1: 2.48571  Sterimol/B2: 2.90989  Sterimol/B3: 3.32154
  Sterimol/B4: 6.29137  Sterimol/L: 11.8343 
 
 Surface and Volume Properties
  Accessible surface: 414.242  Positive charged surface: 280.094  Negative charged surface: 134.148  Volume: 202.875
  Hydrophobic surface: 194.999  Hydrophilic surface: 219.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.